• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.803-809
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• 2009

Notable blue shifts of the ν2 $C{\equiv}N$ stretching, $_{v4}$ C-C stretching and $_{v8}$ CCN deformation bands of $CD_3CN$ are observed upon solvation of $InCl_3$, resulting from the donor-acceptor interaction. The Raman spectrum in the $_{v2}$ region shows further details; at least two new bands emerge on the blue side of the $_{v2}$ band of free $CD_3CN$, whose relative intensities vary with concentration, suggesting that there exist at least two different cationic species in the solution. The strong hydrogen bonds formed between the methyl group and ${InCl_4}^-$ result in a large band appearing on the red side of the ν1 $CD_3$ symmetric stretching band. The solvation number of $InCl_3$, determined from the Raman intensities of the $C{\equiv}N$ stretching bands for free and coordinated $CD_3CN$, increases from $\sim$1.5 to $\sim$1.8 with decreasing concentration.

• 대한화학회지
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• 제39권8호
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• pp.589-597
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• 1995

물과 에탄올 혼합 용매에서 전도도법으로 염의 한계 당량 전도도를 구한 후, TATB법으로 이온의 당량전도도를 구하고 Nightingale법으로 이온의 보정 유효반지름을 얻고, 이온에 용매화된 용매의 부피를 계산하여 몇가지 용매화수를 제안하고 이들중에서 해당 이온에 가장 타당한 용매화수$(h_{H_2O}/+h_o)$를 구하고, 해당 이온에 대한 등용매화점을 얻었다. 물과 에탄올 혼합 용매에서의 해당 이온에 대한 등용매화점이 물과 메탄올 혼합 용매에서의 해당 이온에 대한 등용매화점보다 높은 곳에서 나타남을 알 수 있었다. 이는 용매의 $E_T$의 경향과 잘 일치했으며, 이 경향으로 결과 해석이 가능했다. 그리고 해당 이온에 가장 타당한 용매화수로부터 물과 에탄올 혼합 용매의 조성이 바뀜에 따라 해당 이온에 선택적으로 용매화하는 용매를 알았다.

• 대한화학회지
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• 제37권3호
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• pp.309-316
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• 1993

전도도법을 이용하여 물과 에탄올 혼합 용매에서 LiCl, NaCl, KCl 및 KBr의 한계 당량전도도를 측정한 후, TATB법을 이용하여 염을 구성하는 이온들의 한계 당량전도도를 구했다. 이온의 한계 당량전도도와 혼합 용매의 점성도의 항으로 이루어진 식을 사용하여 이온의 Stokes 반지름을 얻었으며, Nightgale법을 사용하여 이온의 보정반지름을얻었다. 또한 이온의 보정 반지름과 결정 반지름으로 부터 이온에 용매화된 용매의 부피를 구하고, 간단한 가정을 이용하여 이온의 여러가지 용매화수를 얻었다. 이들 중에서 가장 타당한 용매화수 (h$_{H_2O}$ ＋ h$_0$)를 구하고, 등용매화점으로부터 물과 메탄올 혼합 중에서 메탄올의 조성이 바뀜에 따라 이온에 선택적 용매화를 하는 용매를 알았다.

• Bulletin of the Korean Chemical Society
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• 제15권10호
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• pp.868-873
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• 1994

We have re-examined the linear solvation energy relationships in reversed phase liquid chromatography by considering various solutes including quite a number of compounds of strong hydrogen bond capability. We observed that solutes of strong hydrogen bond ability should be excluded in order to obtain resonable correlations between In k' and solute polarity parameters and that inclusion of one or two such solutes causes severe distortions of correlation results. This anomaly may be due to existence of residual silanol groups in the stationary phase, that is, their specific interactions with solutes.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.70-75
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• 2015

Fasciclin 1 (FAS1) is an extracellular protein whose aggregation in cornea leads to visual impairment. While a number of FAS1 mutants have been studied that exhibit enhanced/decreased aggregation propensity, no structural information has been provided so far that is associated with distinct aggregation potential. In this study, we have investigated the structural and thermodynamic characteristics of the wild-type FAS1 and its two mutants, R555Q and R555W, by using molecular dynamics simulations and three-dimensional reference interaction site model (3D-RISM) theory. We find that the hydrophobic solvent accessible surface area increases due to hydrophobic core repacking in the C-terminus caused by the mutation. We also find that the solvation free energy of the mutants increases due to the enhanced non-native H-bonding. These structural and thermodynamic changes upon mutation contribute to understand the aggregation of these mutants.

• 대한화학회지
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• 제36권6호
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• pp.796-801
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• 1992

분광용매화 기질인 [Cu(tmen)(acac)]$CIO_4$를 이용하여 혼합용매의 Lewis basicity인 Gutmann의 Donor Number(DN)를 측정하였다. 측정된 여덟가지 MeOH 혼합용매들의 DN값 변화는 단순히 용매의 조성변화와 일치하지 않을 뿐만 아니라, 혼합용매들은 그 변화 형태에 따라 세 개의 그룹으로 구분할 수가 있었다. (1) 기질에 대한 용매화가 주로 cosolvent들에 의해 이루어지는 경우(MeOH-DMSO, MeOH-PY, MeOH-DMF)와 (2) 기질의 용매화에 혼합용매의 두 성분이 거의 동일하게 영향을 미치는 경우 (MeOH-MeCN, MeOH-dioxane, MeOH-AC) 및 (3) 전적으로 MeOH에 의한 기질의 용매화가 이루어지는 경우이다(MeOH-DCE, MeOH-TCE). 또한 순수한 용매들의 경우와 마찬가지로 이들 혼합용매들에 대한 DN과 Kamlet-Taft의 basicity 변수인 $B_{KT}$값들간에는 비교적 좋은 상관관계성을 볼 수 있었으며, 혼합용매들의 반응성 해석에서도 유용한 인자로 사용될 수 있음을 알았다.

• Bulletin of the Korean Chemical Society
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• 제21권5호
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• pp.503-509
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• 2000

The solvent effects on the relative free energies of solvation and the difference in partition coefficients (log P) for $Rb^+$ to $K^+$ mutation in several solvents have been investigated using Monte Carlo simulation (MCS) of statistical perturbation theory(SPT). In comparing the relative free energies for interconversion of one ion pair, $Rb^+$ to $K^+$, in $H_2O$(TIP4P) in this study with the relative free energies of the computer simulations and the experimental, we found that the figure in this study with the relative free energies of the computert simulations and the experimental, we found that the figure in this study is $-5.00\pm0.11$ kcal/mol and those of the computer simulations are $-5.40\pm1.9$, -5.5, and -5.4 kcal/mol. The experimental is -5.1 kcal/mol. There is good agreement among various studies, taking into account both methods used to obtain the hydration free energies and standard deviations. There is also good agreement between the calculated structural properties of this study and the simulations, ab initio and the experimental results. We have explained the deviation of the relationship between the free energy difference and the Onsager dielectric function of solvents by the electron pair donor properties of the solvents. For the $Rb^+$ and $K^+$ ion pair, the Onsager dielectric function of solvents (or solvent permittivity), donor number of solvent and the differences in solvation dominate the differences in the relative free energies of solvation and partition coefficients.

• 대한화학회지
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• 제22권3호
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• pp.111-116
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• 1978

메탄올-물, 에탄올-물, 아세톤-물 및 아세토니트릴-물의 二成分 混合溶媒에서 鹽化페닐메탄술포닐의 加溶媒分解反應을 速度論的으로硏究하였다. 反應速度는 反陽性子溶媒에서 보다 陽性子溶媒에서 더 빨랐으며, 이온化能力에 對한 反應速度의 感度 즉 Winstein 圖示의 m와 轉移狀態의 溶媒和數는 陽性子溶媒에서 훨씬 작았다. 이것은 陽性子溶媒의 水素結合溶媒和에 依한 初期狀態의 安定化로서 생각할 수 있다. 反應은 모든 溶媒系에 있어서 轉移狀態의 結合形成이 結合破壤을 앞지르는$S_N2$ 메카니즘으로 일어난다 할 수 있다.

• 한국수소및신에너지학회논문집
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• 제24권2호
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• pp.172-178
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• 2013

This study examined the electrochemical deposition and dissolution of lithium on nickel electrodes in 1 mol $dm^{-3}$ (M) $LiPF_6$ dissolved in propylene carbonate (PC) containing different 1,2-dimethoxyethane (DME) concentrations as a co-solvent. The DME concentration was found to have a significant effect on the reactions occurring at the electrode. The poor cycleability of the electrodes in the pure PC solution was improved considerably by adding small amounts of DME. This results suggested that the dendritic lithium growth could be suppressed by using co-solvents. After hundredth cycling in the 1 M $LiPF_6$/PC:DME (67:33) solution, almost no dead lithium has been found from the disassembled cell, resulting from suppression of dendritic lithium growth. Scanning electron microscopy revealed that dendritic lithium formation was greatly affected by the ratio of DME. Raman spectroscopy results suggested that the structure of solvated lithium ions is a crucial important factor in suppressing dendritic lithium formation.

• Bulletin of the Korean Chemical Society
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• 제5권3호
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• pp.112-117
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• 1984

The association constants (K) of 3,5,N-trimethyl pyridinium iodide in 95 volume percent ethanol-water mixed solvent were determined by a modified UV and conductance method at $25^{\circ},\;30{\circ},\;40{\circ}\;and\;50{\circ}C$ over the pressure range 1 to 2000 bars. The association process is enhanced with increasing pressure and decreasing temperature. From K values, we obtained the total partial molar volume change (${\Delta}V$) and some thermodynamic parameters. The electrostriction volume (${\Delta}V_{el}$) and intrinsic volume (${\Delta}V_{in}$) were also evaluated. The values of ${\Delta}V,\;{\Delta}V_{el},\;{\Delta}V_{in}$ are negative, negative and positive, respectively, and the absolute values of all these three decrease with increasing pressure and temperature. The ion-pair size (a) were varied 3 to 6 ${\AA}$, with pressure and temperature. The solvation number (n) decreased from 2 to 0.5 with increasing temperature.